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SummaryGeometryRelated PDB entries

A1BNO

Summary
Name:(2S)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide
Formula:C23 H19 F3 N10 O4
Formal charge:0
Formula weight:556.457 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide
OpenEye OEToolkits3.1.0.0(2~{S})-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-bis(oxidanylidene)purin-7-yl]-~{N}-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cc1nc(CN2C(=O)N(C)c3ncn(C(C)C(=O)Nc4cccc(n4)c4cnc(nc4)C(F)(F)F)c3C2=O)on1
InChIInChI1.06InChI=1S/C23H19F3N10O4/c1-11(19(37)32-15-6-4-5-14(31-15)13-7-27-21(28-8-13)23(24,25)26)36-10-29-18-17(36)20(38)35(22(39)34(18)3)9-16-30-12(2)33-40-16/h4-8,10-11H,9H2,1-3H3,(H,31,32,37)
InChIKeyInChI1.06UMRMICUACMEDEJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[C@H](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F
SMILESCACTVS3.385C[CH](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1nc(on1)CN2C(=O)c3c(ncn3[C@@H](C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C
SMILESOpenEye OEToolkits3.1.0.0Cc1nc(on1)CN2C(=O)c3c(ncn3C(C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C

249697

PDB entries from 2026-02-25

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